A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

DOI10.1016/j.cpc.2007.08.014zbMath1196.82137OpenAlexW2102677868MaRDI QIDQ710318

Priya Vashishta, Aiichiro Nakano, Rajiv K. Kalia, Ken-Ichi Nomura

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2007.08.014

zbMATH Keywords

parallel computingmolecular dynamicsreactive force field

Mathematics Subject Classification ID

Statistical mechanics of polymers (82D60) Biochemistry, molecular biology (92C40)

Related Items (2)

Multifactorial global search algorithm in the problem of optimizing a reactive force field ⋮ Shift/collapse on neighbor list (SC-NBL): fast evaluation of dynamic many-body potentials in molecular dynamics simulations

Cites Work

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• A numerical recipe for accurate image reconstruction from discrete orthogonal moments
• Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers
• Multi-scale Molecular Modeling of Chemical Reactivity
• Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers

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